19-phenyl-23-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene

C45H28N4S — CID 90267532

About 19-phenyl-23-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene

19-phenyl-23-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene (PubChem CID 90267532) has the molecular formula C45H28N4S and a molecular weight of 656.81 g/mol. Its IUPAC name is 19-phenyl-23-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene.

Molecular Properties

• Compound Name: 19-phenyl-23-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene
• PubChem CID: 90267532
• Molecular Formula: C45H28N4S
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.20
• IUPAC Name: 19-phenyl-23-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene
• SMILES: c1ccc(-n2ccc3cc4c5ccc6sc7ccccc7c6c5n(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)c4cc32)cc1
• InChI: InChI=1S/C45H28N4S/c1-3-11-31(12-4-1)47-26-25-30-27-36-34-23-24-42-43(35-15-7-10-18-41(35)50-42)44(34)48(40(36)28-39(30)47)33-21-19-29(20-22-33)45-46-37-16-8-9-17-38(37)49(45)32-13-5-2-6-14-32/h1-28H
• InChIKey: GPGFLCWOEBBFCG-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 27.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 19-phenyl-23-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene?

The IUPAC name of 19-phenyl-23-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene (CID 90267532) is 19-phenyl-23-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene.

What is the SMILES notation for 19-phenyl-23-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene?

The canonical SMILES for 19-phenyl-23-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene is c1ccc(-n2ccc3cc4c5ccc6sc7ccccc7c6c5n(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)c4cc32)cc1.

What is the InChIKey of 19-phenyl-23-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene?

The InChIKey is GPGFLCWOEBBFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4S/c1-3-11-31(12-4-1)47-26-25-30-27-36-34-23-24-42-43(35-15-7-10-18-41(35)50-42)44(34)48(40(36)28-39(30)47)33-21-19-29(20-22-33)45-46-37-16-8-9-17-38(37)49(45)32-13-5-2-6-14-32/h1-28H.

What are the key properties of 19-phenyl-23-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene?

19-phenyl-23-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene has a molecular weight of 656.81 g/mol, XLogP of 12.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19-phenyl-23-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene is sourced from PubChem (CID 90267532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).